I found the field of Science & Technology – Other Topics very interesting. Saw the article Correlation between the structure and skin permeability of compounds published in 2021. Computed Properties of C8H9NO2, Reprint Addresses Deng, JY; Yu, XL (corresponding author), Hunan Inst Engn, Hunan Prov Key Lab Environm Catalysis & Waste Reg, Coll Mat & Chem Engn, Xiangtan 411104, Hunan, Peoples R China.. The CAS is 614-18-6. Through research, I have a further understanding and discovery of Ethyl nicotinate
A three-descriptor quantitative structure-activity/toxicity relationship (QSAR/QSTR) model was developed for the skin permeability of a sufficiently large data set consisting of 274 compounds, by applying support vector machine (SVM) together with genetic algorithm. The optimal SVM model possesses the coefficient of determination R-2 of 0.946 and root mean square (rms) error of 0.253 for the training set of 139 compounds; and a R-2 of 0.872 and rms of 0.302 for the test set of 135 compounds. Compared with other models reported in the literature, our SVM model shows better statistical performance in a model that deals with more samples in the test set. Therefore, applying a SVM algorithm to develop a nonlinear QSAR model for skin permeability was achieved.
Computed Properties of C8H9NO2. About Ethyl nicotinate, If you have any questions, you can contact Zeng, RL; Deng, JY; Dang, LM; Yu, XL or concate me.
Reference:
Pyridine – Wikipedia,
,Pyridine | C5H5N – PubChem